Abstract: The mechanical behavior of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (ε-HNIW)/F2311 interface structure was investigated in this paper. Molecular dynamics (MD) simulation was applied to calculate the mechanical properties of the PBX interface structure comprised of the polymer F2311 and ε-HNIW (110) crystal, at 298～423 K in NVT ensemble using the COMPASS force-field. The results show that the shape (G) and volume (K) of interface structure have better flexibility compared with those of inner structure in ε-HNIW/F2311 when the temperature reached 348 K, revealing that the forced stress could be effectively dispersed simultaneously when the elasticity of system become stronger, which is in favor of the PBX processing. Further analysis of K/G indicates that ε-HNIW/F2311 interface structure has a better mouldability at 298～373 K, especially at 348 K which is the most suitable temperature for the compression moulding of PBX.